Geometry & MOs

Info

ID:	41196
PubChem CID:	8145437
Reduced:	FS2N5C17H19 (1)
Stoich.:	AB2C5D17E19 (1)
Weight, g/mol:	375.098766
ΔH_f, kcal/mol:	83.97
Dipole, Da:	3.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997809
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)N=C(N2)C3=CC=CS3)C4=CC=C(C=C4)F

DOS

IR

Vibrations